4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one

C24H23ClN2O2 — CID 155546697

IUPAC4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one
SMILESC[C@@H](CN(C)C)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1
InChIInChI=1S/C24H23ClN2O2/c1-14(13-27(2)3)15-8-10-16(11-9-15)21-20(28)12-19(25)23-22(21)17-6-4-5-7-18(17)24(29)26-23/h4-12,14,28H,13H2,1-3H3,(H,26,29)/t14-/m0/s1
InChIKeyDBMREWDQQVOITC-AWEZNQCLSA-N
MW406.91 g/mol
LogP5.37
Rot. Bonds4

About 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one

4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one (PubChem CID 155546697) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one.

Molecular Properties

Compound Name4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one
PubChem CID155546697
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one
SMILESC[C@@H](CN(C)C)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1
InChIInChI=1S/C24H23ClN2O2/c1-14(13-27(2)3)15-8-10-16(11-9-15)21-20(28)12-19(25)23-22(21)17-6-4-5-7-18(17)24(29)26-23/h4-12,14,28H,13H2,1-3H3,(H,26,29)/t14-/m0/s1
InChIKeyDBMREWDQQVOITC-AWEZNQCLSA-N
XLogP5.37
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one?
The IUPAC name of 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one (CID 155546697) is 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one.
What is the SMILES notation for 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one?
The canonical SMILES for 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one is C[C@@H](CN(C)C)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1.
What is the InChIKey of 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one?
The InChIKey is DBMREWDQQVOITC-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-14(13-27(2)3)15-8-10-16(11-9-15)21-20(28)12-19(25)23-22(21)17-6-4-5-7-18(17)24(29)26-23/h4-12,14,28H,13H2,1-3H3,(H,26,29)/t14-/m0/s1.
What are the key properties of 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one?
4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one has a molecular weight of 406.91 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one is sourced from PubChem (CID 155546697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).